Molecule

ID:55581

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂
Molecular Mass
224.72978
Exact Mass
224.10802623
Charge
0
InChI
InChI=1S/C12H16N2.ClH/c1-9(2)13-8-11-7-10-5-3-4-6-12(10)14-11;/h3-7,9,13-14H,8H2,1-2H3;1H
InChIKey
RPYRJLRMFPNSKB-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1cc2c([nH]1)cccc2)C.Cl
Isomeric Smiles
[nH]1c(cc2c1cccc2)CNC(C)C.Cl
Calculated Properties
JChem
Acid pKa
15.665781
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.8482408
LogD (pH = 7.4)
0.2517665
Log P
2.3237407
Molar Refractivity
59.4374
Polarizability
24.547165
Polar Surface Area
27.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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